Molecule

ID:17083

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO
Molecular Mass
187.23772
Exact Mass
187.09971404
Charge
0
InChI
InChI=1S/C12H13NO/c1-8-4-5-10-11(7-14)9(2)13(3)12(10)6-8/h4-7H,1-3H3
InChIKey
YBGXUYISVFDXIF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(C)n(c2c1ccc(c2)C)C
Isomeric Smiles
c12c(n(c(c1C=O)C)C)cc(cc2)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.721169
LogD (pH = 7.4)
2.721169
Log P
2.721169
Molar Refractivity
58.8161
Polarizability
22.764496
Polar Surface Area
22.0
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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